ID: ALA4215042

Max Phase: Preclinical

Molecular Formula: C75H130N16O18

Molecular Weight: 1543.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C75H130N16O18/c1-16-20-29-48(61(77)97)79-64(100)51(37-42(5)6)81-62(98)49(30-21-17-2)80-66(102)53(40-92)84-69(105)59(45(11)18-3)86-57(96)39-78-72(108)74(14)34-26-24-22-23-25-27-35-75(15,73(109)85-50(32-33-56(76)95)63(99)83-54(41-93)67(103)87-58(44(9)10)70(106)89-74)90-71(107)60(46(12)19-4)88-65(101)52(38-43(7)8)82-68(104)55-31-28-36-91(55)47(13)94/h22-23,42-46,48-55,58-60,92-93H,16-21,24-41H2,1-15H3,(H2,76,95)(H2,77,97)(H,78,108)(H,79,100)(H,80,102)(H,81,98)(H,82,104)(H,83,99)(H,84,105)(H,85,109)(H,86,96)(H,87,103)(H,88,101)(H,89,106)(H,90,107)/t45-,46-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,74?,75+/m0/s1

Standard InChI Key:  UBRBQRGVALEHCB-IDWBYVFWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1543.96

Molecular Weight (Monoisotopic): 1542.9749

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ruiz-Santaquiteria M, de Castro S, Toro MA, de Lucio H, Gutiérrez KJ, Sánchez-Murcia PA, Jiménez MÁ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2018)  Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability.,  149  [PMID:29501944] [10.1016/j.ejmech.2018.02.071]

Source

Source(1):

• Scientific Literature